bis[(Z)-non-3-enyl] 9-[5-(dimethylamino)pentyl]heptadecanedioate

C42H79NO4 — CID 167577890

IUPACbis[(Z)-non-3-enyl] 9-[5-(dimethylamino)pentyl]heptadecanedioate
SMILESCCCCC/C=C\CCOC(=O)CCCCCCCC(CCCCCCCC(=O)OCC/C=C\CCCCC)CCCCCN(C)C
InChIInChI=1S/C42H79NO4/c1-5-7-9-11-13-21-30-38-46-41(44)35-27-19-15-17-24-32-40(34-26-23-29-37-43(3)4)33-25-18-16-20-28-36-42(45)47-39-31-22-14-12-10-8-6-2/h13-14,21-22,40H,5-12,15-20,23-39H2,1-4H3/b21-13-,22-14-
InChIKeyCEEHTUZTEYKRBA-JZTLMNBPSA-N
MW662.10 g/mol
LogP12.33
Rot. Bonds36

About bis[(Z)-non-3-enyl] 9-[5-(dimethylamino)pentyl]heptadecanedioate

bis[(Z)-non-3-enyl] 9-[5-(dimethylamino)pentyl]heptadecanedioate (PubChem CID 167577890) has the molecular formula C42H79NO4 and a molecular weight of 662.10 g/mol. Its IUPAC name is bis[(Z)-non-3-enyl] 9-[5-(dimethylamino)pentyl]heptadecanedioate.

Molecular Properties

Compound Namebis[(Z)-non-3-enyl] 9-[5-(dimethylamino)pentyl]heptadecanedioate
PubChem CID167577890
Molecular FormulaC42H79NO4
Molecular Weight662.10 g/mol
Exact Mass661.60
IUPAC Namebis[(Z)-non-3-enyl] 9-[5-(dimethylamino)pentyl]heptadecanedioate
SMILESCCCCC/C=C\CCOC(=O)CCCCCCCC(CCCCCCCC(=O)OCC/C=C\CCCCC)CCCCCN(C)C
InChIInChI=1S/C42H79NO4/c1-5-7-9-11-13-21-30-38-46-41(44)35-27-19-15-17-24-32-40(34-26-23-29-37-43(3)4)33-25-18-16-20-28-36-42(45)47-39-31-22-14-12-10-8-6-2/h13-14,21-22,40H,5-12,15-20,23-39H2,1-4H3/b21-13-,22-14-
InChIKeyCEEHTUZTEYKRBA-JZTLMNBPSA-N
XLogP12.33
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds36
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.10
LogP ≤ 512.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3-pentyloctyl (20Z,23Z)-10-[3-(dimethylamino)propyl]nonacosa-20,23-dienoate
CID 151312855
bis[(Z)-non-2-enyl] 9-[3-[3-(dimethylamino)propoxy]-3-oxopropyl]heptadecanedioate
CID 58070013
bis(4-pentylnonyl) 11-[6-(dimethylamino)hexyl]henicosanedioate
CID 167633857
3-hexylnonyl 8-[[(Z)-dec-3-enoxy]-[5-(dimethylamino)pentanoyl]amino]octadecanoate
CID 169107812
1-O-(4-butylnonyl) 17-O-(4-pentylnonyl) 9-[4-(dimethylamino)butyl]heptadecanedioate
CID 170101276
[(Z)-oct-2-enyl] 11-[2-(dimethylamino)ethyl]icosanoate
CID 167102599
[(Z)-tridec-2-enyl] 6-[2-(dimethylamino)ethyl]pentadecanoate
CID 167102584
2-(dimethylamino)ethyl (13Z,16Z)-4-[(9Z,12Z)-octadeca-9,12-dienyl]docosa-13,16-dienoate
CID 58069623
[(12Z,15Z)-3-[4-(dimethylamino)butanoyloxy]henicosa-12,15-dienyl] 7-hexyltridecanoate
CID 118168896
1-O-[(Z)-dodec-3-enyl] 11-O-[(Z)-undec-2-enyl] 6-[4-(dimethylamino)butanoyloxy]undecanedioate
CID 58070074
bis(3-pentyloctyl) 8-[2-(dimethylamino)ethyl]heptadecanedioate
CID 118403697
bis[(Z)-dec-3-en-2-yl] 9-[5-(dimethylamino)pentyl]heptadecanedioate
CID 167553140

Frequently Asked Questions

What is the IUPAC name of bis[(Z)-non-3-enyl] 9-[5-(dimethylamino)pentyl]heptadecanedioate?
The IUPAC name of bis[(Z)-non-3-enyl] 9-[5-(dimethylamino)pentyl]heptadecanedioate (CID 167577890) is bis[(Z)-non-3-enyl] 9-[5-(dimethylamino)pentyl]heptadecanedioate.
What is the SMILES notation for bis[(Z)-non-3-enyl] 9-[5-(dimethylamino)pentyl]heptadecanedioate?
The canonical SMILES for bis[(Z)-non-3-enyl] 9-[5-(dimethylamino)pentyl]heptadecanedioate is CCCCC/C=C\CCOC(=O)CCCCCCCC(CCCCCCCC(=O)OCC/C=C\CCCCC)CCCCCN(C)C.
What is the InChIKey of bis[(Z)-non-3-enyl] 9-[5-(dimethylamino)pentyl]heptadecanedioate?
The InChIKey is CEEHTUZTEYKRBA-JZTLMNBPSA-N. The full InChI is InChI=1S/C42H79NO4/c1-5-7-9-11-13-21-30-38-46-41(44)35-27-19-15-17-24-32-40(34-26-23-29-37-43(3)4)33-25-18-16-20-28-36-42(45)47-39-31-22-14-12-10-8-6-2/h13-14,21-22,40H,5-12,15-20,23-39H2,1-4H3/b21-13-,22-14-.
What are the key properties of bis[(Z)-non-3-enyl] 9-[5-(dimethylamino)pentyl]heptadecanedioate?
bis[(Z)-non-3-enyl] 9-[5-(dimethylamino)pentyl]heptadecanedioate has a molecular weight of 662.10 g/mol, XLogP of 12.33, 36 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis[(Z)-non-3-enyl] 9-[5-(dimethylamino)pentyl]heptadecanedioate is sourced from PubChem (CID 167577890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).